3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid

Details

• Internal ID: 672f7f1c-d1c9-4c3f-b553-ded21e478ad2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Kainoids
• IUPAC Name: 3-[5-carboxy-4-(carboxymethyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-2-carboxylic acid
• InChI: InChI=1S/C13H14N2O7/c16-8-2-1-5(11(15-8)13(21)22)7-4-14-10(12(19)20)6(7)3-9(17)18/h1-2,6-7,10,14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChI Key: YQDHGMPCSWNBFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₇
• Molecular Weight: 310.26 g/mol
• Exact Mass: 310.08010079 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: -4.00
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7550	75.50%
Caco-2	-	0.8627	86.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8608	86.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9602	96.02%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.7575	75.75%
CYP3A4 substrate	-	0.5280	52.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8220	82.20%
CYP3A4 inhibition	-	0.9779	97.79%
CYP2C9 inhibition	-	0.9062	90.62%
CYP2C19 inhibition	-	0.9247	92.47%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.8239	82.39%
CYP2C8 inhibition	-	0.7071	70.71%
CYP inhibitory promiscuity	-	0.9775	97.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7159	71.59%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9042	90.42%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9510	95.10%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6946	69.46%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8732	87.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8863	88.63%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7405	74.05%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	-	0.7998	79.98%
Androgen receptor binding	-	0.4881	48.81%
Thyroid receptor binding	-	0.7803	78.03%
Glucocorticoid receptor binding	+	0.6829	68.29%
Aromatase binding	-	0.7452	74.52%
PPAR gamma	+	0.5388	53.88%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.4349	43.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.48%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.13%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.63%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.27%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.10%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13243217
• LOTUS: LTS0102733
• wikiData: Q104201967